July 2018: Visiting Researcher, University of Strathclyde, Glasgow, Scotland
May-June 2017: JSPS Invitation Fellow, IMS, Japan
May-July 2014; July 2015; Apr-May 2019: Invited Associate Professor, Institute of Molecular Sciences, Okazaki, Japan
2008 - 2012: Assistant Professor, IIIT Hyderabad
2004 - 2008: Postdoctoral Fellow, University of Maryland Baltimore with Prof. Alex MacKerell
Academic Profile
PhD (Computational Chemistry): Pondicherry University/ Indian Institute of Chemical Technology with Dr. G. Narahari Sastry
MPhil (Computational Chemistry): Pondicherry University
MSc (Chemical Sciences): Pondicherry University
BSc (Chemistry): St. Joseph’s (University of Madras)
Awards/Recognitions
Chemical Research Society of India Bronze Medal (2021)
Visiting Fellowship from INSA and the Royal Society of Edinburgh (2019)
Distinguished Lecture Award from the Chemical Society of Japan (CSJ) (2016)
JSPS invitation fellowship (2016)
Indian National Science Academy (INSA) Young Scientist Medal in Chemical Sciences (2011).
Young Associate of the Indian Academy of Sciences (2011-2014).
Innovative Young Biotechnologist Award from Department of Biotechnology (IYBA-2010).
AICTE Career Award for Young Teachers (2010).
Department of Atomic Energy (DAE), Young Scientist Research Award (2009).
DST-DFG award to participate in the “Meeting of Nobel laureates and young researchers/students”, held in Lindau, Germany (2002).
University Gold Medal for academic excellence in MPhil (2000).
H.C. Kothari, and University Gold Medals for academic excellence in MSc (1999).
Qualified GATE with 99.85 percentile (All India III rank - 1999).
Funding
"IIITH-Intel-CSIR consortium project on Machine learning methods for risk Stratification using multimodal datasets and drug discovery" Intel (2020-2021)
"Novel Target Identification and Drug Repositioning for COVID-19 based on Interaction Network, Molecular Design and Machine Learning" DST-SERB (2020-2021)
"Investigation of the atomistic mechanism of the co-solvent effects on protein folding equilibrium" DST-SERB (2017-2020)
“Insights into the structure-function relationship of chemically modified nucleic acids: A molecular dynamics study” DAE-BRNS (2015-2018)
“Investigation of the physicochemical basis of stacking interactions in nucleic acid architectures” INSA (2015-2018)
“Modeling, molecular dynamics simulations, and computer aided drug design studies of viroporins, HIV-Vpu and SARS-CoV 3a” DBT (2011-15)
“Combining mechanical unfolding, chemical denaturation, and thermal stress to investigate structure-function relationships in proteins and RNA” DBT (2011-2014).
“Computational studies on the structure, function, and activity of RNase H from HIV-I” AICTE (2011-14)
“Hybridization in DNA-RNA, DNA-LNA & LNA-RNA duplexes and the sequence dependence on their structure, stability and dynamics: A molecular dynamics investigation” DAE-BRNS (2009-2012)
“Prediction and modulation of the stereochemical course of transannular Diels-Alder reactions: Quantum mechanical and molecular dynamics studies” DST (2009-2012)
Scientific Meetings Organized
Convener, Symposium on "Machine Learning for Science" - Nov 29 to 30, 2019 (IIIT Hyderabad) (Photos here)
Convener, Indo-German workshop on "Computing in Chemistry, Biology and Medicine" - Nov 29 to 30, 2017 (IIIT Hyderabad) (Photos here & here)
Co-Convener, "Theoretical Chemistry Symposium" - Dec 14 to 17, 2015 (University of Hyderabad)
Convener, 21-Day Winter school on “Modeling Chemical and Biological (Re)Activity“ - Jan 2 to 22, 2014 (IIIT Hyderabad).
Convener, International conference on “Chemistry with Computers“ - Jan 18-19, 2014 (IIIT Hyderabad & IICT Hyderabad).
Convener, National conference on “Current Trends in Computational Natural Sciences and Bioinformatics” - Feb 26, 2012 (IIIT Hyderabad).
Current Administrative Responsibilities @ IIIT-H
Academic Head, IHub-Data, Technology Innovation Hub at IIITH under the National mission for Interdisciplinary Cyber Physical Systems (2020 - )
